4-ethyl-3,5-dimethyl-1-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-pyrazole

• ChemBase编号: 351037
• 分子式: C21H28N4S
• 平均质量: 368.53882
• 单一同位素质量: 368.20346792
• SMILES: n1(nc(c(c1C)CC)C)CCn1c(c(nc1)c1ccccc1)CCSC
• Canonical SMILES: CSCCc1n(cnc1c1ccccc1)CCn1nc(c(c1C)CC)C
• InChI: InChI=1S/C21H28N4S/c1-5-19-16(2)23-25(17(19)3)13-12-24-15-22-21(20(24)11-14-26-4)18-9-7-6-8-10-18/h6-10,15H,5,11-14H2,1-4H3
• InChIKey: BIABTKIUYMVIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3,5-dimethyl-1-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-pyrazole
• IUPAC传统名: 4-ethyl-3,5-dimethyl-1-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}ethyl)pyrazole
• 别名: 4-ethyl-3,5-dimethyl-1-(2-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.899072
• LogD (pH = 7.4): 4.460636
• Log P: 4.4810195
• 摩尔折射率: 123.2879 cm^3
• 极化性: 43.69299 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.93
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 8